Information card for entry 2211942

Structure parameters

• Chemical name: 3-(5-Bromo-2-thienyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• Formula: C14 H11 Br O2 S
• Calculated formula: C14 H11 Br O2 S
• SMILES: Brc1sc(/C=C/C(=O)c2ccc(OC)cc2)cc1
• Title of publication: 3-(5-Bromo-2-thienyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• Authors of publication: P. S. Patil; Shea-Lin Ng; Ibrahim Abdul Razak; Hoong-Kun Fun; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o59 - o60
• a: 10.1774 ± 0.0002 Å
• b: 31.8924 ± 0.0006 Å
• c: 3.9078 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1268.4 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes